Gaussian 09 GINC-KIMIK2026 CBGUSER 000278203 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:12,15,16,8,13,6,10,7,14,9,11,5,4,1,3,2/CRV:9.3,10.3,11.3,13.1,14.1,15.1/rA:34O1OO1O1CCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s5s7;s5;s2s3s5;s7;s10;s4s13;s14;s2;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27358.inp" -scrdir="/scratch/" chk=000278203.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 7 8 8 10 10 10 12 12 12 13 13 13 14 15 15 15 16 16 16 9 11 16 11 14 6 9 10 11 8 17 18 8 9 12 19 20 21 13 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 1.2026 1.3762 1.4547 1.209 1.2113 1.5515 1.5568 1.5385 1.5211 1.5383 1.1079 1.1034 1.5395 1.5259 1.522 1.1216 1.106 1.1029 1.5301 1.113 1.1109 1.1001 1.0972 1.0962 1.5111 1.1166 1.1122 1.5034 1.0976 1.097 1.1006 1.0946 1.095 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 6 6 6 9 9 10 5 5 5 8 8 17 8 8 8 9 9 12 6 6 6 7 7 20 1 1 5 5 5 5 13 13 22 2 2 3 7 7 7 24 24 25 10 10 10 14 14 27 4 4 13 14 14 14 29 29 30 2 2 2 32 32 33 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 9 10 11 10 11 11 8 17 18 17 18 18 9 12 19 12 19 19 7 20 21 20 21 21 5 7 7 13 22 23 22 23 23 3 5 5 24 25 26 25 26 26 14 27 28 27 28 28 13 15 15 29 30 31 30 31 31 32 33 34 33 34 34 116.2694 104.5148 110.8854 108.1027 109.1826 109.6994 114.0234 106.7539 110.8607 111.68 110.1109 111.5127 105.9807 105.5934 113.6671 109.7052 111.3387 106.9712 109.312 106.5789 110.5821 111.3952 110.9215 111.3906 106.0445 124.0416 126.198 109.7558 113.8081 109.3787 109.1516 109.5727 109.0902 105.5064 121.2957 111.3942 127.2576 110.9704 112.2111 111.3075 106.9839 107.6102 107.5214 111.8428 110.8805 109.7744 109.0423 110.7118 104.335 122.9054 121.8272 115.2662 111.4685 112.3478 111.0251 107.2961 107.0007 107.435 102.5454 110.0676 109.0899 112.0362 112.2062 110.5835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 16 16 11 11 11 9 9 9 10 10 10 11 11 11 6 6 10 10 11 11 6 6 6 9 9 9 11 11 11 6 6 9 9 10 10 5 5 5 17 17 17 18 18 18 9 9 9 12 12 12 19 19 19 8 8 12 12 19 19 8 8 8 9 9 9 19 19 19 5 5 5 22 22 22 23 23 23 10 10 27 27 28 28 4 4 4 13 13 13 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 5 32 33 34 8 17 18 8 17 18 8 17 18 1 7 1 7 1 7 13 22 23 13 22 23 13 22 23 2 3 2 3 2 3 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 1 5 1 5 1 5 24 25 26 24 25 26 24 25 26 14 27 28 14 27 28 14 27 28 4 15 4 15 4 15 29 30 31 29 30 31 -1.123 -178.669 172.3983 53.0246 -68.4758 20.1557 -99.7775 142.2823 -97.365 142.7019 24.7617 136.9613 17.0282 -100.912 174.589 -6.1463 -66.7275 112.5372 58.892 -121.8434 178.0212 55.1095 -59.8616 63.3902 -59.5216 -174.4926 -59.69 177.3982 62.4271 111.1653 -66.2 -135.4366 47.1982 -12.6379 169.9969 -27.0201 93.6289 -148.7122 93.3948 -145.9562 -28.2972 -149.252 -28.603 89.0559 22.7046 -97.7265 144.3996 145.0345 24.6034 -93.2705 -92.2468 147.3222 29.4482 169.1171 -10.1278 45.3058 -133.9392 -74.0638 106.6913 -175.6298 -56.0002 64.5512 -56.5312 63.0985 -176.3502 61.4355 -178.9349 -58.3835 -164.7348 -42.7891 71.9664 -41.9293 80.0164 -165.2281 73.1141 -164.9401 -50.1847 9.4411 -170.9478 -113.5539 66.0571 132.2083 -48.1807 -111.045 128.4845 8.148 69.3394 -51.1311 -171.4676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 197 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 8136 LenP2D= 26858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.81D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00110 0.00253 0.00357 0.00411 0.00452 0.00555 0.00701 0.00869 0.01584 0.02001 0.02402 0.02676 0.03557 0.03626 0.03951 0.04017 0.04120 0.04404 0.04705 0.04912 0.05128 0.05250 0.05400 0.05626 0.05664 0.06222 0.06468 0.06901 0.07040 0.07102 0.07210 0.07347 0.08932 0.09309 0.09627 0.09970 0.10188 0.10626 0.12611 0.13008 0.13354 0.14530 0.15498 0.15830 0.15992 0.16005 0.16023 0.16033 0.16086 0.16287 0.16325 0.18645 0.20101 0.22115 0.23594 0.24526 0.25044 0.25068 0.25463 0.25622 0.26315 0.26752 0.27168 0.27897 0.28294 0.29110 0.29427 0.30165 0.30654 0.31402 0.31564 0.32023 0.32269 0.32412 0.32499 0.32727 0.32820 0.33197 0.33341 0.33417 0.33618 0.33694 0.33948 0.33987 0.34056 0.34176 0.34276 0.34298 0.35474 0.37369 0.40105 0.50281 0.79290 0.99809 1.02423 RFO step: Lambda=-1.58854513D-08. 1 2 3 0.00198446 0.00000236 0.00000000 0.00000180 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.36755 2.63727 2.80795 2.36894 2.38431 2.96245 2.96309 2.95130 2.88706 2.93445 2.08864 2.08579 2.92485 2.90383 2.90891 2.10508 2.09097 2.08491 2.91009 2.09134 2.08935 2.08591 2.08878 2.08699 2.88896 2.09888 2.08926 2.88120 2.09363 2.08810 2.08101 2.07663 2.08374 2.08347 2.01053 1.78714 1.92301 1.91272 1.89983 1.91322 2.01419 1.83183 1.91076 1.94453 1.91375 1.97004 1.89206 1.81407 2.04380 1.88680 1.97992 1.82321 1.90127 1.81675 1.93726 1.95123 1.91874 1.96274 1.87779 2.17493 2.18682 1.92078 2.03180 1.89620 1.87795 1.88769 1.90944 1.85281 2.13555 1.98413 2.16300 1.92757 1.93367 1.93488 1.88392 1.89537 1.88694 1.97349 1.93196 1.93907 1.86880 1.90940 1.83473 2.13678 2.12004 2.02635 1.90707 1.94280 1.92749 1.86811 1.89350 1.92322 1.82833 1.92223 1.92080 1.94238 1.94416 1.90505 -0.00606 -3.11452 3.13686 1.04651 -1.05461 0.51173 -1.54121 2.64934 -1.50717 2.72308 0.63044 2.54162 0.48868 -1.60395 3.01696 -0.16196 -1.23059 1.87368 0.98743 -2.19148 3.01869 0.88363 -1.11528 1.07194 -1.06312 -3.06203 -1.08716 3.06096 1.06206 2.06306 -1.04479 -2.27165 0.90368 -0.11961 3.05572 -0.68411 1.37926 -2.80710 1.36679 -2.85303 -0.75620 -2.80511 -0.74174 1.35509 0.56562 -1.51044 2.68095 2.76430 0.68824 -1.40356 -1.36474 2.84238 0.75058 2.85526 -0.24870 0.61673 -2.48723 -1.45140 1.72783 -3.02635 -0.93985 1.15521 -0.91243 1.17408 -3.01405 1.11010 -3.08658 -0.99152 -2.80185 -0.70508 1.32653 -0.66233 1.43444 -2.81714 1.34855 -2.83786 -0.80625 0.23671 -2.90896 -1.89580 1.24172 2.40779 -0.73788 -1.79376 2.42990 0.28771 1.35186 -0.70767 -2.84985 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 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0.00062 0.00051 0.00059 0.00055 0.00045 0.00053 -0.00183 -0.00173 -0.00187 -0.00176 -0.00171 -0.00161 -0.00006 -0.00007 0.00000 0.00011 0.00011 0.00018 0.00006 0.00006 0.00013 0.00044 0.00046 0.00048 0.00074 0.00076 0.00078 0.00084 0.00086 0.00088 -0.00082 -0.00064 -0.00108 -0.00090 -0.00130 -0.00112 0.00091 0.00083 0.00088 0.00107 0.00100 0.00104 0.00108 0.00100 0.00104 -0.00184 -0.00147 -0.00145 -0.00175 -0.00137 -0.00136 -0.00189 -0.00152 -0.00150 -0.00151 -0.00114 -0.00182 -0.00144 -0.00186 -0.00149 0.00261 0.00242 0.00229 0.00224 0.00205 0.00192 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00006 0.00005 0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00003 0.00007 -0.00010 -0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00002 0.00008 -0.00005 0.00004 -0.00004 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-0.00176 -0.00174 -0.00051 -0.00059 -0.00063 -0.00073 -0.00081 -0.00085 -0.00069 -0.00077 -0.00081 0.00096 0.00086 0.00103 0.00093 0.00109 0.00098 0.00061 0.00048 0.00056 0.00047 0.00033 0.00041 0.00051 0.00038 0.00046 -0.00194 -0.00175 -0.00199 -0.00181 -0.00186 -0.00168 0.00000 -0.00001 0.00005 0.00022 0.00021 0.00027 0.00013 0.00012 0.00017 0.00053 0.00058 0.00055 0.00075 0.00081 0.00078 0.00085 0.00090 0.00087 -0.00097 -0.00086 -0.00117 -0.00107 -0.00135 -0.00124 0.00160 0.00153 0.00159 0.00171 0.00164 0.00170 0.00171 0.00164 0.00170 -0.00215 -0.00182 -0.00180 -0.00206 -0.00173 -0.00171 -0.00216 -0.00183 -0.00181 -0.00132 -0.00101 -0.00158 -0.00128 -0.00159 -0.00129 0.00356 0.00338 0.00314 0.00327 0.00308 0.00284 2.36754 2.63727 2.80794 2.36893 2.38427 2.96251 2.96316 2.95121 2.88705 2.93444 2.08861 2.08579 2.92490 2.90378 2.90871 2.10515 2.09096 2.08491 2.91006 2.09135 2.08935 2.08593 2.08879 2.08697 2.88891 2.09885 2.08931 2.88125 2.09363 2.08804 2.08102 2.07662 2.08371 2.08347 2.01066 1.78720 1.92299 1.91265 1.90001 1.91307 2.01421 1.83184 1.91095 1.94445 1.91373 1.96998 1.89203 1.81397 2.04393 1.88655 1.98009 1.82305 1.90142 1.81673 1.93722 1.95128 1.91876 1.96269 1.87783 2.17487 2.18686 1.92079 2.03174 1.89623 1.87803 1.88781 1.90939 1.85270 2.13551 1.98410 2.16305 1.92753 1.93371 1.93505 1.88386 1.89531 1.88688 1.97349 1.93206 1.93898 1.86900 1.90918 1.83474 2.13681 2.11999 2.02638 1.90690 1.94301 1.92745 1.86825 1.89326 1.92331 1.82835 1.92229 1.92076 1.94242 1.94411 1.90503 -0.00594 -3.11421 3.13519 1.04475 -1.05635 0.51122 -1.54180 2.64871 -1.50791 2.72226 0.62959 2.54092 0.48791 -1.60476 3.01792 -0.16110 -1.22956 1.87461 0.98852 -2.19050 3.01931 0.88411 -1.11472 1.07241 -1.06279 -3.06162 -1.08665 3.06134 1.06251 2.06112 -1.04655 -2.27364 0.90187 -0.12147 3.05404 -0.68411 1.37925 -2.80706 1.36701 -2.85282 -0.75594 -2.80498 -0.74162 1.35526 0.56615 -1.50986 2.68150 2.76506 0.68905 -1.40278 -1.36390 2.84328 0.75145 2.85429 -0.24956 0.61556 -2.48830 -1.45274 1.72659 -3.02475 -0.93832 1.15680 -0.91071 1.17571 -3.01235 1.11181 -3.08495 -0.98982 -2.80400 -0.70690 1.32473 -0.66439 1.43271 -2.81885 1.34639 -2.83969 -0.80806 0.23539 -2.90997 -1.89738 1.24044 2.40620 -0.73916 -1.79020 2.43327 0.29085 1.35513 -0.70459 -2.84701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.008739 0.001984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.960604e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 7 8 8 10 10 10 12 12 12 13 13 13 14 15 15 15 16 16 16 9 11 16 11 14 6 9 10 11 8 17 18 8 9 12 19 20 21 13 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 1.2529 1.3956 1.4859 1.2536 1.2617 1.5677 1.568 1.5618 1.5278 1.5528 1.1053 1.1038 1.5478 1.5366 1.5393 1.114 1.1065 1.1033 1.54 1.1067 1.1056 1.1038 1.1053 1.1044 1.5288 1.1107 1.1056 1.5247 1.1079 1.105 1.1012 1.0989 1.1027 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 6 6 6 9 9 10 5 5 5 8 8 17 8 8 8 9 9 12 6 6 6 7 7 20 1 1 5 5 5 5 13 13 22 2 2 3 7 7 7 24 24 25 10 10 10 14 14 27 4 4 13 14 14 14 29 29 30 2 2 2 32 32 33 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 9 10 11 10 11 11 8 17 18 17 18 18 9 12 19 12 19 19 7 20 21 20 21 21 5 7 7 13 22 23 22 23 23 3 5 5 24 25 26 25 26 26 14 27 28 27 28 28 13 15 15 29 30 31 30 31 31 32 33 34 33 34 34 115.195 102.3958 110.1805 109.5908 108.8521 109.6196 115.4043 104.9559 109.4787 111.4135 109.6499 112.8753 108.4069 103.9386 117.1009 108.1056 113.4409 104.4623 108.9346 104.0921 110.997 111.797 109.9357 112.4567 107.5897 124.614 125.2954 110.0527 116.4138 108.6445 107.5988 108.1566 109.4029 106.1584 122.3579 113.6821 123.9306 110.4414 110.7914 110.8606 107.9407 108.5968 108.1135 113.0727 110.6931 111.1005 107.0745 109.4007 105.1225 122.4285 121.4696 116.1015 109.267 111.3145 110.4369 107.0349 108.4898 110.1924 104.7556 110.1359 110.0535 111.2902 111.3921 109.1516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 16 16 11 11 11 9 9 9 10 10 10 11 11 11 6 6 10 10 11 11 6 6 6 9 9 9 11 11 11 6 6 9 9 10 10 5 5 5 17 17 17 18 18 18 9 9 9 12 12 12 19 19 19 8 8 12 12 19 19 8 8 8 9 9 9 19 19 19 5 5 5 22 22 22 23 23 23 10 10 27 27 28 28 4 4 4 13 13 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 11 11 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 3 5 32 33 34 8 17 18 8 17 18 8 17 18 1 7 1 7 1 7 13 22 23 13 22 23 13 22 23 2 3 2 3 2 3 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 1 5 1 5 1 5 24 25 26 24 25 26 24 25 26 14 27 28 14 27 28 14 27 28 4 15 4 15 4 15 29 30 31 29 30 -0.3475 -178.4487 179.7288 59.9607 -60.4249 29.3199 -88.3046 151.796 -86.3546 156.0209 36.1215 145.6241 27.9995 -91.8998 172.8589 -9.2794 -70.5078 107.3539 56.5756 -125.5627 172.9584 50.6281 -63.9007 61.4178 -60.9125 -175.4414 -62.2895 175.3802 60.8513 118.2046 -59.8623 -130.1559 51.7772 -6.8531 175.0799 -39.1969 79.0256 -160.8351 78.3112 -163.4664 -43.3271 -160.7209 -42.4985 77.6408 32.4078 -86.5416 153.6069 158.3828 39.4334 -80.4181 -78.1941 162.8565 43.005 163.5946 -14.2492 35.3359 -142.5079 -83.1589 98.9973 -173.3972 -53.8494 66.1888 -52.2782 67.2696 -172.6923 63.604 -176.8482 -56.8101 -160.5342 -40.3981 76.0044 -37.9487 82.1874 -161.4101 77.2665 -162.5975 -46.195 13.5624 -166.6709 -108.6212 71.1455 137.9561 -42.2772 -102.775 139.2228 16.4848 77.4559 -40.5464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:12,15,16,8,13,6,10,7,14,9,11,5,4,1,3,2/CRV:9.3,10.3,11.3,13.1,14.1,15.1/rA:34O1OO1O1CCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s5s7;s5;s2s3s5;s7;s10;s4s13;s14;s2;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.923945 0.000000 3.376953 2.254825 0.000000 4.824709 4.896469 6.360533 0.000000 2.442561 2.394765 2.449952 4.262852 0.000000 3.617662 3.384819 3.071847 5.118675 1.551458 0.000000 2.437688 4.805900 3.844820 5.603402 2.521539 2.467358 0.000000 3.604121 4.730761 4.070943 5.534682 2.479756 1.538267 1.539522 0.000000 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0.71996 0.66872 0.88010 0.91907 0.90817 0.09108 0.20585 0.17319 1.17461 0.81390 0.79522 0.31327 0.89825 0.75835 0.81803 0.05876 0.10800 0.03781 1.17417 0.81424 0.72849 0.70622 0.90206 0.93410 0.91787 0.18268 0.24055 0.20311 1.17433 0.81430 0.75357 0.66466 0.97719 0.71587 0.95610 0.19539 0.07339 0.18240 0.51330 0.24365 0.51465 0.24937 0.50335 0.23347 0.51438 0.26001 0.51546 0.25055 0.50713 0.24848 0.50874 0.25142 0.51003 0.24640 0.51303 0.26559 0.51378 0.25960 0.49774 0.21038 0.50271 0.22822 0.50717 0.25409 0.50860 0.24985 0.50705 0.24053 0.51549 0.25317 0.51233 0.24293 0.51371 0.24371 0.1325 -1.8918 0.7262 2.0307 -90.8309 -92.6362 -101.3446 13.4073 12.3823 -4.0700 4.1063 2.3010 -6.4074 13.4073 12.3823 -4.0700 -10.0530 -54.1358 -1.4824 -10.3088 -5.1225 -20.0123 -1.7246 -12.5024 -9.7854 7.7164 -2508.6547 -1749.6266 -606.8197 42.9357 3.4679 78.2301 -56.0263 -47.1343 -38.0586 -786.2878 -564.3509 -427.8806 -70.3372 28.1849 9.9294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:12,15,16,8,13,6,10,7,14,9,11,5,4,1,3,2/CRV:9.3,10.3,11.3,13.1,14.1,15.1/rA:34O1OO1O1CCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s5s7;s5;s2s3s5;s7;s10;s4s13;s14;s2;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.922994 0.000000 3.424558 2.322024 0.000000 4.901390 5.163792 6.553055 0.000000 2.502019 2.448367 2.458379 4.329291 0.000000 3.658543 3.525857 3.049647 5.126073 1.567660 0.000000 2.481054 4.877443 3.882850 5.453251 2.544056 2.444848 0.000000 3.630961 4.836899 4.156818 5.222765 2.474947 1.552842 1.547766 0.000000 1.252855 3.617551 2.991122 4.719033 1.568001 2.443668 1.536640 2.429537 0.000000 3.159595 2.766169 3.793605 2.845643 1.561759 2.566296 3.506902 3.225810 2.545641 0.000000 3.049323 1.395581 1.253588 5.359108 1.527767 2.529373 3.656753 3.747069 2.530103 2.611583 0.000000 2.989553 6.147996 5.287652 5.659633 3.831864 3.858138 1.539329 2.633604 2.571520 4.418913 5.021004 0.000000 3.115972 3.012396 4.389306 2.449043 2.636346 3.983239 4.381771 4.512922 3.118889 1.539954 3.234110 5.015737 0.000000 4.290054 4.388729 5.902577 1.261722 3.959148 5.083181 5.376606 5.386748 4.333566 2.560050 4.722703 5.709625 1.528774 0.000000 5.161822 5.172231 6.844646 2.434147 5.220009 6.484905 6.657720 6.832671 5.488571 3.938809 5.720536 6.893242 2.590896 1.524665 0.000000 4.982225 1.485902 2.714136 6.513594 3.808571 4.739593 6.077291 6.113937 4.828901 4.249002 2.433330 7.386537 4.320498 5.641029 6.180181 0.000000 4.058152 3.687657 2.607991 6.174526 2.198794 1.105259 2.828453 2.187967 2.915876 3.485884 2.550293 4.338962 4.798055 6.028862 7.363476 4.632157 0.000000 4.563513 3.707182 3.740321 4.994798 2.222449 1.103750 3.425415 2.227577 3.390890 2.658640 3.064371 4.713756 4.182811 5.100572 6.535531 4.914801 1.791725 0.000000 2.896816 5.141564 3.646053 6.492076 3.060101 2.810527 1.113961 2.169819 2.111201 4.316467 3.790847 2.173310 5.185197 6.320525 7.548939 6.148345 2.748036 3.871580 0.000000 3.982450 5.225422 4.971148 4.509723 2.882039 2.206126 2.188101 1.106496 2.896029 3.073128 4.337103 2.766832 4.319524 4.897332 6.383766 6.614781 3.098258 2.491766 3.076749 0.000000 4.561246 5.688197 4.753813 6.209912 3.446367 2.213789 2.217520 1.103284 3.385373 4.270355 4.545233 3.095739 5.605097 6.454335 7.916539 6.869708 2.455588 2.712421 2.437774 1.783089 0.000000 3.474513 3.854860 4.620796 2.441905 2.183796 2.709407 3.315273 2.867716 2.766908 1.106690 3.535372 3.965237 2.158324 2.630849 4.142357 5.340325 3.780475 2.732836 4.294264 2.363290 3.886390 0.000000 4.177772 2.640955 4.059269 3.126563 2.169259 2.801720 4.351127 3.762561 3.493343 1.105638 2.847515 5.376416 2.173742 2.949759 4.250780 4.039091 3.644149 2.478177 5.079010 3.600504 4.684749 1.768683 0.000000 2.726413 6.365773 5.419030 6.069469 4.265917 4.583466 2.185129 3.565959 2.775779 4.895257 5.256193 1.103816 5.210402 5.943317 6.949206 7.504285 4.969985 5.522558 2.537362 3.781761 4.069925 4.591453 5.930867 0.000000 3.267776 6.277869 5.815494 4.865496 3.967918 4.091827 2.190714 2.870375 2.897629 4.148224 5.320838 1.105334 4.651976 5.073194 6.261578 7.622071 4.800686 4.769500 3.100159 2.563966 3.470594 3.488292 5.108526 1.786568 0.000000 4.030277 7.037252 5.994789 6.534524 4.667507 4.374557 2.190878 2.961881 3.522804 5.321383 5.841909 1.104389 6.049884 6.701816 7.925899 8.251460 4.736859 5.180715 2.499496 3.118921 3.029372 4.788895 6.199848 1.793211 1.788989 0.000000 2.293423 3.421904 4.323884 3.064622 2.779296 4.227818 4.026093 4.535075 2.684523 2.194048 3.357986 4.481880 1.110680 2.137256 2.905409 4.632592 4.959821 4.681908 4.779767 4.440458 5.631932 2.659774 3.086056 4.468726 4.195547 5.570364 0.000000 3.635748 2.453804 4.236028 3.238740 3.041990 4.454853 5.125327 5.255864 3.732087 2.195366 3.107507 5.909758 1.105586 2.163872 2.727231 3.543997 5.112143 4.602230 5.787224 5.198380 6.319793 3.072003 2.444703 6.035443 5.657346 6.950172 1.759726 0.000000 5.803544 5.042741 6.977455 3.040823 5.554711 6.813487 7.311072 7.373549 6.065207 4.264534 5.838882 7.719571 2.987144 2.160279 1.107900 5.883021 7.636209 6.754175 8.151177 6.978206 8.447768 4.640122 4.322087 7.812895 7.145998 8.756149 3.518688 2.742852 0.000000 4.773704 5.179285 6.667043 3.252327 5.293461 6.694811 6.601421 7.015839 5.339130 4.254222 5.658445 6.783374 2.747909 2.184107 1.104975 6.077242 7.489281 6.911687 7.410492 6.687804 8.116357 4.566236 4.736832 6.666867 6.250980 7.855826 2.666155 2.782286 1.779236 0.000000 5.935260 6.224773 7.852500 2.585955 6.077299 7.243904 7.291385 7.435798 6.255827 4.727876 6.717647 7.346003 3.511243 2.170212 1.101221 7.267285 8.186392 7.252268 8.247731 6.857562 8.493405 4.716654 5.037713 7.415155 6.590359 8.331401 3.769838 3.792696 1.792754 1.809334 0.000000 5.707901 2.060889 3.780750 6.509907 4.508880 5.481550 6.911112 6.868578 5.607578 4.606448 3.313136 8.166386 4.483336 5.605597 5.958818 1.098903 5.500179 5.500884 7.090891 7.243178 7.669867 5.699838 4.239677 8.297993 8.287934 9.072340 4.940618 3.542894 5.476282 5.925210 7.028448 0.000000 5.570727 2.133505 2.689611 7.235943 4.138124 4.733389 6.297214 6.192729 5.237896 4.782477 2.721610 7.714796 5.139640 6.478703 7.145465 1.102666 4.413273 4.844897 6.237900 6.795800 6.803120 5.818206 4.468682 7.909558 8.038267 8.479946 5.484620 4.470892 6.851207 7.104019 8.216774 1.817525 0.000000 4.770686 2.132360 2.699126 6.970307 4.155248 5.220230 6.160463 6.459987 4.852125 4.743598 2.723659 7.388575 4.615286 5.990172 6.402265 1.102523 5.048375 5.591176 6.132240 7.029267 7.227357 5.824824 4.758832 7.347248 7.706020 8.274716 4.676238 3.846635 6.184218 6.107134 7.502642 1.818511 1.796971 0.000000 0.5325508 0.4377959 0.2943897 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 194 195 195 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 8112 LenP2D= 26689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.88D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 193 193 193 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -767.572885425121 -767.707243093767 -0.134357668646 -767.833113928578 -0.125870834811 -767.081398063949 0.751715864629 -767.913081645000 -0.831683581051 -767.975178931885 -0.062097286885 -767.983475426012 -0.008296494127 -767.983775931508 -0.000300505496 -767.983787824696 -0.000011893188 -767.983793832855 -0.000006008159 -767.983903311093 -0.000109478238 -767.983903606453 -0.000000295360 -767.983903531674 0.000000074779 -767.983903650422 -0.000000118748 -767.983903656136 -0.000000005714 -767.983903656424 -0.000000000288 -767.983903656456 -0.000000000032 -767.983903656458 -0.000000000003 -767.983903656 18 7.652517649282e+02 -4.159383102444e+03 1.443819361432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.21242269e-02 -7.44298915e-01 2.85692521e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027304776 0.015409888 -0.070994457 -0.013414802 0.005895576 0.009841629 0.053149181 -0.026939794 -0.032265894 0.000793852 0.043285922 0.063197284 0.003768099 -0.005349239 0.004911873 0.005001809 -0.010093060 0.007120611 0.006959517 -0.000364070 0.002800990 0.006386064 0.004427462 0.004861804 0.029405024 -0.019276097 0.063847326 -0.004198967 0.003720131 0.005738352 -0.037880314 0.029357440 0.024595316 0.003627617 0.009300228 -0.009181684 0.003853787 -0.004827528 -0.006003731 -0.000564870 -0.037050924 -0.054834598 -0.015734078 0.006766131 -0.006282249 -0.005280194 -0.003533437 0.002576141 -0.000400898 0.001637979 -0.002505904 -0.002080879 0.000056711 -0.000421294 -0.006338257 0.001650135 0.001842650 -0.001654290 0.001411189 -0.002468493 0.000564108 -0.000336842 0.000732042 -0.000290242 -0.002625143 -0.002423337 0.002468131 0.001539653 -0.002631989 -0.000002709 0.000216023 -0.003400945 -0.004489152 0.000488843 0.003734435 0.004902042 0.001855794 0.002177281 -0.003298501 0.000210829 0.004171964 -0.001368434 0.005238727 0.001515754 -0.000342068 -0.006626598 0.000026973 0.003899934 -0.001541374 -0.005146950 0.000042156 0.001749227 0.002462745 -0.002593621 -0.006451700 -0.001724515 0.002643493 -0.005143720 -0.000348325 -0.000227761 -0.004058365 -0.005520807 0.070994457 0.017417461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.001802946440 -768.001828132790 -0.000025186350 -768.001828278690 -0.000000145900 -768.001828302829 -0.000000024138 -768.001828371995 -0.000000069166 -768.001828376255 -0.000000004260 -768.001828376559 -0.000000000305 -768.001828376570 -0.000000000011 -768.001828376572 -0.000000000002 -768.001828377 9 7.643214917935e+02 -4.124231895016e+03 1.426865436581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817644 -18.770518 -18.765901 -18.753165 -10.034340 -9.997643 -9.989340 -9.957853 -9.942146 -9.920168 -9.911514 -9.908337 -9.907565 -9.899949 -9.898852 -9.891222 -1.016634 -0.967169 -0.948088 -0.936961 -0.786833 -0.730863 -0.699311 -0.670394 -0.665955 -0.635269 -0.598114 -0.576075 -0.547452 -0.518069 -0.486243 -0.470896 -0.440278 -0.437834 -0.431990 -0.421024 -0.416856 -0.408314 -0.402570 -0.391373 -0.388444 -0.380889 -0.375742 -0.367635 -0.359958 -0.344476 -0.338366 -0.337757 -0.327646 -0.325373 -0.324358 -0.318580 -0.307886 -0.299745 -0.295855 -0.294375 -0.291430 -0.264817 -0.234368 -0.208501 -0.198014 -0.079327 -0.059650 -0.054372 0.032617 0.071201 0.076792 0.087468 0.093734 0.101409 0.105880 0.115250 0.121943 0.126964 0.134843 0.142838 0.146291 0.148663 0.154544 0.158014 0.160895 0.165077 0.168280 0.172414 0.178513 0.180631 0.188122 0.195586 0.204187 0.206780 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13254 0.85911 0.97829 0.85811 1.15645 1.14756 1.06566 0.37426 0.39193 0.22441 1.13241 0.85926 0.95261 0.89403 1.13437 1.04342 1.23446 0.32315 0.24211 0.45330 1.13253 0.85914 0.97564 0.85700 1.12614 1.21957 1.03112 0.31098 0.37364 0.35089 1.13255 0.85916 0.97684 0.86773 1.27491 1.05405 1.03650 0.43703 0.31096 0.27611 1.17433 0.81379 0.72143 0.59228 0.88966 0.84180 0.86801 -0.01835 -0.01726 -0.04566 1.17430 0.81414 0.72168 0.67625 0.88158 0.88947 0.88457 0.14996 0.13630 0.19069 1.17430 0.81407 0.72539 0.57217 0.88698 0.88017 0.86610 0.10733 0.05691 0.04686 1.17429 0.81423 0.72349 0.63044 0.91850 0.87422 0.86758 0.25581 0.11553 0.10866 1.17475 0.81366 0.79420 0.42487 0.80102 0.77447 0.83871 0.10233 0.12925 0.06552 1.17427 0.81412 0.72075 0.66842 0.83422 0.93896 0.89046 0.05683 0.19687 0.14999 1.17465 0.81376 0.80389 0.28134 0.78866 0.88644 0.75539 0.07676 0.07206 0.16359 1.17423 0.81434 0.72454 0.70592 0.92570 0.85320 0.93291 0.22827 0.13574 0.22662 1.17422 0.81412 0.72122 0.67272 0.87895 0.90981 0.90861 0.09912 0.18528 0.17781 1.17472 0.81391 0.79605 0.35024 0.87847 0.76347 0.77955 0.06276 0.10105 0.04919 1.17421 0.81428 0.72764 0.71472 0.88884 0.93646 0.90997 0.16936 0.24384 0.19675 1.17437 0.81431 0.75194 0.67371 0.97835 0.70107 0.94869 0.19972 0.07386 0.18622 0.51186 0.24226 0.51375 0.25407 0.50570 0.23602 0.51344 0.26497 0.51411 0.25266 0.50892 0.24310 0.51090 0.25366 0.50735 0.24767 0.50933 0.27223 0.51028 0.27170 0.50004 0.21098 0.50640 0.22952 0.50225 0.26023 0.50633 0.25592 0.50565 0.23993 0.51316 0.25545 0.50958 0.24637 0.50911 0.24195 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.188315 -0.269123 -0.236663 -0.225840 0.179980 -0.518931 -0.130286 -0.482740 0.081217 -0.444872 0.183451 -0.721461 -0.541870 0.230583 -0.776054 -0.502238 0.245883 0.232184 0.258284 0.221587 0.233230 0.247976 0.235443 0.244975 0.218434 0.218020 0.288981 0.264086 0.237517 0.237759 0.254418 0.231393 0.244051 0.248942 0.00000 -1.59875301e-01 -8.31418148e-01 3.29571364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4064 -2.1133 0.8377 2.3093 -89.6619 -93.1049 -101.5835 13.9400 12.3033 -3.8412 5.1216 1.6785 -6.8001 13.9400 12.3033 -3.8412 -25.4893 -66.0512 -2.6257 -11.7550 1.3701 -17.0967 -2.6567 -15.1339 -17.4752 8.7477 -2456.1236 -1862.4970 -627.2187 79.9092 15.6148 137.3866 -67.4809 -28.5069 -59.7601 -816.1158 -563.4658 -453.8096 -75.6084 40.9718 24.2986 0 -768.0018284 6.201E-9 1.181E-5 3.8077514,1.2479353,-5.0556867,10.3640718,9.1471784,-2.8558187 C01 [X(C12H18O4)] -0.1598753 -0.8314181 0.3295714 @ -0.000009393 -0.000003514 0.000006117 0.000019370 -0.000010176 -0.000015926 -0.000019846 -0.000003039 -0.000001682 -0.000002043 -0.000018443 -0.000019000 -0.000032439 0.000023102 0.000020215 -0.000001806 -0.000022158 -0.000021038 -0.000023672 0.000022111 -0.000024902 0.000004487 0.000010992 -0.000005019 0.000043447 -0.000009650 -0.000018331 0.000015165 -0.000013054 -0.000003130 0.000014985 0.000014318 0.000008101 0.000008774 -0.000014942 0.000008016 0.000002147 0.000004591 0.000007213 -0.000002497 0.000016098 0.000020562 0.000000559 0.000002647 0.000001551 -0.000011600 -0.000007590 0.000018865 -0.000000746 0.000007623 0.000006654 0.000003161 0.000008662 0.000002204 0.000008614 -0.000011649 0.000001170 0.000002664 -0.000007943 -0.000009493 0.000005796 0.000001378 -0.000009873 0.000001949 0.000002804 0.000000512 -0.000000697 0.000007242 0.000006793 -0.000008308 -0.000005959 -0.000010306 0.000009694 0.000000268 -0.000003217 -0.000004270 -0.000001265 -0.000023719 -0.000004482 -0.000000086 0.000002523 -0.000001105 0.000001068 0.000004968 -0.000000076 0.000008743 0.000011694 -0.000005052 -0.000002064 0.000013848 0.000001612 -0.000001995 0.000005910 -0.000000871 -0.000000548 0.000009195 -0.000004689 0.000004385 -0.000001781 -0.000008832 -0.000001957 0.000011305 208.12599999999992 AuxInfo=1/0/N:12,15,16,8,13,6,10,7,14,9,11,5,4,1,3,2/CRV:9.3,10.3,11.3,13.1,14.1,15.1/rA:34O1OO1O1CCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s5s7;s5;s2s3s5;s7;s10;s4s13;s14;s2;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000278203 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:12,15,16,8,13,6,10,7,14,9,11,5,4,1,3,2/CRV:9.3,10.3,11.3,13.1,14.1,15.1/rA:34O1OO1O1CCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s5s7;s5;s2s3s5;s7;s10;s4s13;s14;s2;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28250.inp" -scrdir="/scratch/" chk=000278203-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000070 0.098776 0.029406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.778314e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1165.0431598346 196 456 196 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:12,15,16,8,13,6,10,7,14,9,11,5,4,1,3,2/CRV:9.3,10.3,11.3,13.1,14.1,15.1/rA:34O1OO1O1CCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s5s7;s5;s2s3s5;s7;s10;s4s13;s14;s2;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.922995 0.000000 3.424558 2.322024 0.000000 4.901390 5.163792 6.553054 0.000000 2.502019 2.448368 2.458378 4.329291 0.000000 3.658542 3.525857 3.049647 5.126072 1.567660 0.000000 2.481054 4.877443 3.882850 5.453251 2.544056 2.444848 0.000000 3.630960 4.836899 4.156818 5.222765 2.474947 1.552843 1.547766 0.000000 1.252855 3.617552 2.991122 4.719033 1.568001 2.443667 1.536641 2.429537 0.000000 3.159595 2.766169 3.793604 2.845643 1.561759 2.566295 3.506903 3.225810 2.545641 0.000000 3.049323 1.395581 1.253587 5.359107 1.527766 2.529373 3.656754 3.747068 2.530102 2.611583 0.000000 2.989552 6.147996 5.287652 5.659633 3.831864 3.858138 1.539329 2.633604 2.571520 4.418914 5.021004 0.000000 3.115972 3.012397 4.389305 2.449043 2.636346 3.983239 4.381772 4.512922 3.118888 1.539955 3.234110 5.015737 0.000000 4.290054 4.388730 5.902577 1.261722 3.959149 5.083181 5.376606 5.386748 4.333566 2.560051 4.722703 5.709625 1.528774 0.000000 5.161822 5.172231 6.844645 2.434147 5.220009 6.484904 6.657721 6.832672 5.488571 3.938809 5.720536 6.893242 2.590896 1.524666 0.000000 4.982225 1.485901 2.714135 6.513594 3.808571 4.739593 6.077291 6.113937 4.828901 4.249002 2.433330 7.386536 4.320497 5.641029 6.180181 0.000000 4.058152 3.687657 2.607991 6.174526 2.198794 1.105259 2.828453 2.187967 2.915876 3.485884 2.550293 4.338963 4.798055 6.028862 7.363475 4.632157 0.000000 4.563512 3.707182 3.740321 4.994797 2.222449 1.103750 3.425415 2.227577 3.390890 2.658640 3.064371 4.713755 4.182811 5.100572 6.535531 4.914800 1.791725 0.000000 2.896816 5.141565 3.646053 6.492077 3.060101 2.810527 1.113962 2.169820 2.111202 4.316468 3.790847 2.173311 5.185197 6.320525 7.548939 6.148345 2.748037 3.871580 0.000000 3.982450 5.225422 4.971148 4.509723 2.882039 2.206126 2.188100 1.106496 2.896030 3.073128 4.337103 2.766833 4.319524 4.897332 6.383766 6.614781 3.098259 2.491766 3.076749 0.000000 4.561245 5.688197 4.753812 6.209911 3.446367 2.213789 2.217519 1.103284 3.385373 4.270355 4.545233 3.095739 5.605097 6.454335 7.916539 6.869707 2.455588 2.712420 2.437774 1.783089 0.000000 3.474513 3.854860 4.620795 2.441905 2.183796 2.709406 3.315272 2.867716 2.766907 1.106690 3.535372 3.965237 2.158324 2.630849 4.142357 5.340324 3.780475 2.732836 4.294264 2.363290 3.886390 0.000000 4.177772 2.640954 4.059269 3.126563 2.169259 2.801719 4.351127 3.762561 3.493342 1.105638 2.847514 5.376415 2.173742 2.949760 4.250780 4.039090 3.644148 2.478177 5.079010 3.600504 4.684748 1.768683 0.000000 2.726413 6.365774 5.419030 6.069469 4.265917 4.583466 2.185129 3.565959 2.775780 4.895258 5.256192 1.103816 5.210402 5.943317 6.949206 7.504285 4.969986 5.522557 2.537362 3.781761 4.069924 4.591453 5.930867 0.000000 3.267776 6.277870 5.815494 4.865496 3.967919 4.091828 2.190714 2.870374 2.897630 4.148225 5.320838 1.105334 4.651977 5.073194 6.261579 7.622071 4.800687 4.769500 3.100159 2.563966 3.470594 3.488292 5.108526 1.786568 0.000000 4.030276 7.037252 5.994789 6.534524 4.667507 4.374557 2.190877 2.961881 3.522804 5.321384 5.841909 1.104389 6.049884 6.701816 7.925900 8.251459 4.736859 5.180714 2.499496 3.118921 3.029372 4.788894 6.199848 1.793211 1.788989 0.000000 2.293423 3.421905 4.323883 3.064623 2.779297 4.227818 4.026094 4.535076 2.684523 2.194049 3.357986 4.481880 1.110680 2.137257 2.905409 4.632592 4.959822 4.681908 4.779767 4.440459 5.631932 2.659774 3.086057 4.468726 4.195548 5.570364 0.000000 3.635748 2.453804 4.236027 3.238740 3.041990 4.454853 5.125327 5.255864 3.732086 2.195367 3.107507 5.909758 1.105586 2.163872 2.727231 3.543996 5.112143 4.602230 5.787224 5.198380 6.319792 3.072004 2.444703 6.035443 5.657347 6.950172 1.759726 0.000000 5.803544 5.042741 6.977454 3.040823 5.554711 6.813486 7.311072 7.373549 6.065207 4.264534 5.838881 7.719571 2.987144 2.160279 1.107900 5.883020 7.636208 6.754175 8.151177 6.978205 8.447767 4.640122 4.322087 7.812895 7.145998 8.756149 3.518687 2.742851 0.000000 4.773704 5.179286 6.667043 3.252327 5.293461 6.694810 6.601421 7.015838 5.339130 4.254222 5.658444 6.783374 2.747909 2.184107 1.104975 6.077242 7.489280 6.911686 7.410492 6.687803 8.116356 4.566236 4.736832 6.666867 6.250980 7.855825 2.666155 2.782286 1.779236 0.000000 5.935261 6.224774 7.852499 2.585955 6.077300 7.243903 7.291386 7.435798 6.255827 4.727876 6.717647 7.346003 3.511243 2.170212 1.101221 7.267285 8.186392 7.252268 8.247731 6.857562 8.493404 4.716654 5.037713 7.415156 6.590360 8.331402 3.769839 3.792696 1.792754 1.809334 0.000000 5.707902 2.060889 3.780750 6.509907 4.508880 5.481550 6.911113 6.868579 5.607578 4.606448 3.313137 8.166386 4.483336 5.605597 5.958818 1.098904 5.500179 5.500884 7.090891 7.243178 7.669867 5.699839 4.239677 8.297993 8.287935 9.072341 4.940618 3.542894 5.476282 5.925210 7.028448 0.000000 5.570727 2.133505 2.689610 7.235943 4.138123 4.733388 6.297214 6.192729 5.237896 4.782477 2.721611 7.714795 5.139640 6.478704 7.145465 1.102666 4.413272 4.844897 6.237899 6.795800 6.803119 5.818206 4.468682 7.909557 8.038267 8.479945 5.484620 4.470892 6.851207 7.104019 8.216774 1.817525 0.000000 4.770686 2.132360 2.699126 6.970307 4.155247 5.220230 6.160463 6.459987 4.852125 4.743598 2.723660 7.388574 4.615286 5.990172 6.402265 1.102524 5.048374 5.591176 6.132240 7.029267 7.227357 5.824824 4.758831 7.347248 7.706021 8.274715 4.676238 3.846635 6.184218 6.107134 7.502642 1.818511 1.796971 0.000000 C12H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:12,15,16,8,13,6,10,7,14,9,11,5,4,1,3,2/CRV:9.3,10.3,11.3,13.1,14.1,15.1/rA:34O1OO1O1CCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s5s7;s5;s2s3s5;s7;s10;s4s13;s14;s2;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5325508 0.4377959 0.2943897 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 8112 LenP2D= 26689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.88D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -767.588267430492 -767.709316295585 -0.121048865092 -767.810792774951 -0.101476479366 -767.138980801399 0.671811973552 -767.952654612430 -0.813673811031 -767.996494341810 -0.043839729380 -768.001777528869 -0.005283187059 -768.001916223499 -0.000138694630 -768.001923754722 -0.000007531223 -768.001821442835 0.000102311887 -768.001821178634 0.000000264201 -768.001821727727 -0.000000549094 -768.001821829479 -0.000000101752 -768.001821837455 -0.000000007976 -768.001821837979 -0.000000000523 -768.001821838098 -0.000000000119 -768.001821838143 -0.000000000045 -768.001821838 17 7.643213328274e+02 -4.124231709934e+03 1.426865395434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203025. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 1.54D+02 4.72D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 1.10D+02 4.32D+00. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 1.91D-01 3.12D-02. 102 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 8.26D-05 8.82D-04. 58 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 8.25D-09 5.71D-06. 4 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 6.06D-13 4.84D-08. 1 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 3.42D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.931 -9.242 144.086 -4.177 3.937 118.315 233.822 -6.881 222.720 0.451 21.473 225.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2194.100S 2018-03-25T17:25:52.000+02:00 -18.81767 -18.77052 -18.76590 -18.75317 -10.03435 -9.99764 -9.98934 -9.95786 -9.94215 -9.92016 -9.91152 -9.90833 -9.90757 -9.89994 -9.89885 -9.89122 -1.01664 -0.96717 -0.94809 -0.93696 -0.78683 -0.73086 -0.69931 -0.67040 -0.66595 -0.63527 -0.59811 -0.57607 -0.54745 -0.51807 -0.48625 -0.47089 -0.44028 -0.43783 -0.43199 -0.42103 -0.41685 -0.40832 -0.40257 -0.39137 -0.38845 -0.38089 -0.37574 -0.36764 -0.35996 -0.34447 -0.33837 -0.33776 -0.32765 -0.32537 -0.32436 -0.31858 -0.30789 -0.29974 -0.29585 -0.29438 -0.29143 -0.26482 -0.23437 -0.20851 -0.19801 -0.07933 -0.05965 -0.05438 0.03260 0.07120 0.07678 0.08747 0.09374 0.10141 0.10587 0.11524 0.12194 0.12696 0.13484 0.14283 0.14629 0.14867 0.15454 0.15801 0.16088 0.16507 0.16828 0.17241 0.17852 0.18063 0.18811 0.19557 0.20419 0.20678 0.21527 0.21823 0.22461 0.22966 0.23949 0.24409 0.24928 0.25715 0.26194 0.26574 0.27289 0.28198 0.28722 0.30807 0.31135 0.31904 0.33329 0.33815 0.34921 0.35885 0.37347 0.37520 0.38358 0.39944 0.40513 0.41053 0.42404 0.44069 0.44398 0.45153 0.46888 0.48505 0.49509 0.50425 0.51198 0.51595 0.53780 0.54724 0.55939 0.56676 0.57773 0.61700 0.63093 0.64357 0.66251 0.70353 0.73037 0.75352 0.77408 0.79075 0.82143 0.83061 0.83722 0.84722 0.86041 0.87304 0.87886 0.89375 0.90782 0.93520 0.93722 0.95466 0.96962 0.99103 1.01313 1.03058 1.04676 1.04852 1.06965 1.07523 1.08620 1.09911 1.10975 1.11940 1.12879 1.15704 1.16834 1.18951 1.24799 1.25235 1.27543 1.31871 1.33390 1.35832 1.46781 1.51419 1.63247 1.65383 1.73361 1.77571 22.37857 22.43819 22.49397 22.50912 22.55549 22.60791 22.61576 22.62028 22.65730 22.66852 22.68643 22.70998 41.49531 41.52523 41.54702 41.57814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.188287 -0.269108 -0.236637 -0.225801 0.179743 -0.518480 -0.130054 -0.483059 0.081229 -0.445074 0.183392 -0.721531 -0.541644 0.230529 -0.776207 -0.502232 0.245847 0.232137 0.258224 0.221643 0.233244 0.247990 0.235485 0.244969 0.218439 0.218018 0.288959 0.264070 0.237543 0.237791 0.254448 0.231414 0.244044 0.248956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.188287 -0.269108 -0.236637 -0.225801 0.179743 -0.040496 0.128170 -0.028172 0.081229 0.038401 0.183392 -0.040106 0.011385 0.230529 -0.046424 0.222182 0.00000 -6.84717006e-02 8.07746946e-01 -4.10485480e-01 1.46931444e+02 -9.24198745e+00 1.44086067e+02 -4.17742803e+00 3.93714025e+00 1.18314601e+02 -10.5180 -7.9171 -0.0008 -0.0008 -0.0006 2.9517 18.9378 25.7059 39.2718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2650 25.5793 39.2373 52.0414 81.0945 92.2061 96.9090 115.5810 135.7644 166.8869 176.3253 182.9981 212.5780 224.7239 243.1697 267.9425 289.2335 300.6295 334.0131 363.4483 423.6429 465.0114 481.9086 524.5367 554.3299 581.3713 634.5873 645.5918 720.7540 733.3503 764.1921 800.5131 834.6156 841.1706 890.9805 916.4043 923.2509 944.9632 958.6162 984.6224 997.5626 1011.8207 1053.2467 1072.0980 1078.4985 1096.7745 1113.5565 1136.0680 1140.7521 1147.3189 1159.0075 1174.1587 1186.5959 1225.8708 1230.5901 1265.5017 1273.6330 1284.1626 1297.9305 1314.9469 1321.1652 1356.8842 1366.6247 1386.2773 1420.8089 1442.9452 1445.3190 1451.1362 1456.2650 1461.0605 1463.5591 1468.8145 1471.2396 1477.6754 1484.2793 1609.8435 1631.3231 1648.9587 2940.5042 2969.5470 2980.4333 2986.8055 2997.2407 3005.8554 3007.5668 3010.8322 3036.9695 3059.9353 3067.0608 3069.6785 3081.3438 3084.6475 3093.6875 3111.7771 3119.8315 3150.3676 4.9830 5.4356 3.6856 3.6872 1.7877 1.4707 1.2796 3.1047 3.3758 2.6387 1.2978 2.1278 3.7291 3.0966 3.7180 3.8997 2.4649 5.4772 3.9646 2.6599 2.8911 2.3308 3.3770 5.3799 3.7360 4.1214 4.9393 3.2291 2.6549 4.3238 2.0875 2.4827 3.3815 2.0599 2.2223 2.1825 1.5469 3.0521 1.6564 2.5440 1.7417 1.8109 3.2214 2.2524 2.2136 3.0197 1.2761 2.2648 2.2602 1.4915 1.9267 1.9990 2.0056 1.8085 1.7820 1.5175 1.3448 1.4231 1.3542 1.3799 1.5734 1.5794 1.2500 1.1993 1.1849 1.0700 1.0814 1.0500 1.0591 1.0820 1.0538 1.0706 1.0626 1.0542 1.0830 10.0124 7.2201 11.6914 1.0803 1.0648 1.0393 1.0356 1.0599 1.0607 1.0292 1.0624 1.0919 1.1004 1.0951 1.1013 1.1030 1.1023 1.0999 1.1047 1.1006 1.1053 0.0010 0.0021 0.0033 0.0059 0.0069 0.0074 0.0071 0.0244 0.0367 0.0433 0.0238 0.0420 0.0993 0.0921 0.1295 0.1650 0.1215 0.2917 0.2606 0.2070 0.3057 0.2970 0.4621 0.8721 0.6764 0.8207 1.1719 0.7929 0.8126 1.3701 0.7183 0.9374 1.3878 0.8587 1.0394 1.0799 0.7769 1.6057 0.8968 1.4532 1.0212 1.0923 2.1055 1.5253 1.5170 2.1402 0.9323 1.7222 1.7329 1.1568 1.5249 1.6237 1.6638 1.6013 1.5899 1.4318 1.2853 1.3827 1.3441 1.4058 1.6180 1.7133 1.3755 1.3580 1.4093 1.3126 1.3310 1.3027 1.3233 1.3609 1.3299 1.3609 1.3552 1.3562 1.4058 15.2881 11.3208 18.7299 5.5037 5.5321 5.4394 5.4432 5.6101 5.6465 5.4849 5.6745 5.9334 6.0703 6.0692 6.1140 6.1702 6.1795 6.2023 6.3025 6.3117 6.4634 1.5888 6.1169 3.1681 1.1988 1.3441 2.5805 1.2366 0.6948 2.3887 2.8647 4.0131 4.6808 3.3944 1.0760 5.0515 0.9824 0.4055 10.9315 7.0219 1.5177 4.3134 1.8443 9.5110 13.8328 2.9294 0.7226 5.0256 4.2786 5.4288 0.5133 6.9138 0.2259 18.2557 1.6991 34.6377 6.5841 5.8841 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